3-[(2Z)-5-chloro-2-[(2E)-2-[[5-thiophen-2-yl-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

C29H30ClN2O8S3+ — CID 20600298

About 3-[(2Z)-5-chloro-2-[(2E)-2-[[5-thiophen-2-yl-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

3-[(2Z)-5-chloro-2-[(2E)-2-[[5-thiophen-2-yl-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid (PubChem CID 20600298) has the molecular formula C29H30ClN2O8S3+ and a molecular weight of 666.22 g/mol. Its IUPAC name is 3-[(2Z)-5-chloro-2-[(2E)-2-[[5-thiophen-2-yl-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(2Z)-5-chloro-2-[(2E)-2-[[5-thiophen-2-yl-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
• PubChem CID: 20600298
• Molecular Formula: C29H30ClN2O8S3+
• Molecular Weight: 666.22 g/mol
• Exact Mass: 665.08
• IUPAC Name: 3-[(2Z)-5-chloro-2-[(2E)-2-[[5-thiophen-2-yl-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
• SMILES: CCC(/C=C1\Oc2ccc(Cl)cc2N1CCCS(=O)(=O)O)=C\c1oc2ccc(-c3cccs3)cc2[n+]1CCCSOOO
• InChI: InChI=1S/C29H29ClN2O8S3/c1-2-20(17-29-32(12-5-15-43(34,35)36)24-19-22(30)8-10-26(24)38-29)16-28-31(11-4-14-42-40-39-33)23-18-21(7-9-25(23)37-28)27-6-3-13-41-27/h3,6-10,13,16-19H,2,4-5,11-12,14-15H2,1H3,(H-,33,34,35,36)/p+1
• InChIKey: FYCIYVGOLCLMQB-UHFFFAOYSA-O
• XLogP: 7.37
• TPSA: 122.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.22
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-5-chloro-2-[(2E)-2-[[5-thiophen-2-yl-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[(2Z)-5-chloro-2-[(2E)-2-[[5-thiophen-2-yl-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid (CID 20600298) is 3-[(2Z)-5-chloro-2-[(2E)-2-[[5-thiophen-2-yl-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[(2Z)-5-chloro-2-[(2E)-2-[[5-thiophen-2-yl-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[(2Z)-5-chloro-2-[(2E)-2-[[5-thiophen-2-yl-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid is CCC(/C=C1\Oc2ccc(Cl)cc2N1CCCS(=O)(=O)O)=C\c1oc2ccc(-c3cccs3)cc2[n+]1CCCSOOO.

What is the InChIKey of 3-[(2Z)-5-chloro-2-[(2E)-2-[[5-thiophen-2-yl-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?

The InChIKey is FYCIYVGOLCLMQB-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H29ClN2O8S3/c1-2-20(17-29-32(12-5-15-43(34,35)36)24-19-22(30)8-10-26(24)38-29)16-28-31(11-4-14-42-40-39-33)23-18-21(7-9-25(23)37-28)27-6-3-13-41-27/h3,6-10,13,16-19H,2,4-5,11-12,14-15H2,1H3,(H-,33,34,35,36)/p+1.

What are the key properties of 3-[(2Z)-5-chloro-2-[(2E)-2-[[5-thiophen-2-yl-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?

3-[(2Z)-5-chloro-2-[(2E)-2-[[5-thiophen-2-yl-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid has a molecular weight of 666.22 g/mol, XLogP of 7.37, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-5-chloro-2-[(2E)-2-[[5-thiophen-2-yl-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 20600298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).